4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C20H20F4N2O — CID 26327517

IUPAC4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2C(F)(F)F)CCN1Cc1cccc(F)c1
InChIInChI=1S/C20H20F4N2O/c21-17-6-3-4-15(12-17)13-26-11-10-25(9-8-19(26)27)14-16-5-1-2-7-18(16)20(22,23)24/h1-7,12H,8-11,13-14H2
InChIKeyAALPXODXGSZCRO-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.08
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 26327517) has the molecular formula C20H20F4N2O and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID26327517
Molecular FormulaC20H20F4N2O
Molecular Weight380.38 g/mol
Exact Mass380.15
IUPAC Name4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2C(F)(F)F)CCN1Cc1cccc(F)c1
InChIInChI=1S/C20H20F4N2O/c21-17-6-3-4-15(12-17)13-26-11-10-25(9-8-19(26)27)14-16-5-1-2-7-18(16)20(22,23)24/h1-7,12H,8-11,13-14H2
InChIKeyAALPXODXGSZCRO-UHFFFAOYSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42344492
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26337012
1-(2-chloro-3-phenylprop-2-enyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 74587959
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one
CID 7447150
1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 115101791
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 26327517) is 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccccc2C(F)(F)F)CCN1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is AALPXODXGSZCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O/c21-17-6-3-4-15(12-17)13-26-11-10-25(9-8-19(26)27)14-16-5-1-2-7-18(16)20(22,23)24/h1-7,12H,8-11,13-14H2.
What are the key properties of 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 380.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26327517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).